(5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H30N2O6S2Si — CID 70397949

About (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70397949) has the molecular formula C22H30N2O6S2Si and a molecular weight of 510.71 g/mol. Its IUPAC name is (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70397949
• Molecular Formula: C22H30N2O6S2Si
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.13
• IUPAC Name: (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CSC1=C(C(=O)O)N2C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)[C@@]2(Cc2ccc([N+](=O)[O-])cc2)S1
• InChI: InChI=1S/C22H30N2O6S2Si/c1-13(30-33(6,7)21(2,3)4)16-18(25)23-17(19(26)27)20(31-5)32-22(16,23)12-14-8-10-15(11-9-14)24(28)29/h8-11,13,16H,12H2,1-7H3,(H,26,27)/t13?,16?,22-/m1/s1
• InChIKey: TYXQYSKVGFVNFS-IHPFUDPJSA-N
• XLogP: 5.07
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70397949) is (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSC1=C(C(=O)O)N2C(=O)C(C(C)O[Si](C)(C)C(C)(C)C)[C@@]2(Cc2ccc([N+](=O)[O-])cc2)S1.

What is the InChIKey of (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is TYXQYSKVGFVNFS-IHPFUDPJSA-N. The full InChI is InChI=1S/C22H30N2O6S2Si/c1-13(30-33(6,7)21(2,3)4)16-18(25)23-17(19(26)27)20(31-5)32-22(16,23)12-14-8-10-15(11-9-14)24(28)29/h8-11,13,16H,12H2,1-7H3,(H,26,27)/t13?,16?,22-/m1/s1.

What are the key properties of (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 510.71 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70397949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).